59847495
  -OEChem-05042421232D

 40 43  0     0  0  0  0  0  0999 V2000
    4.6660    1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889   -2.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619   -0.5781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    0.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783   -1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    1.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4318    2.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    3.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6819   -0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1815    0.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5144    1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6848    2.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    3.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    3.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59847495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAECBQAAAHgAQAAAADAyBmAQyAIPAAACIAqVSUACCAAAkAAAIiAEIBMgIIDKAlRGEIQhghACIiccdiMCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-(dimethylamino)-3-phenyl-2H-benzo[f]isoindole-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
9-(dimethylamino)-3-phenyl-2H-benzo[f]isoindole-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-(dimethylamino)-3-phenyl-2<I>H</I>-benzo[f]isoindole-1,4-dione

> <PUBCHEM_IUPAC_NAME>
9-(dimethylamino)-3-phenyl-2H-benzo[f]isoindole-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(dimethylamino)-3-phenyl-2H-benzo[f]isoindole-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-(dimethylamino)-3-phenyl-2H-benz[f]isoindole-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N2O2/c1-22(2)18-13-10-6-7-11-14(13)19(23)15-16(18)20(24)21-17(15)12-8-4-3-5-9-12/h3-11H,1-2H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
OTLMRZNLWRDRHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
316.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=C2C(=C(NC2=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C41

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=C2C(=C(NC2=O)C3=CC=CC=C3)C(=O)C4=CC=CC=C41

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
13  20  8
13  21  8
14  18  8
15  19  8
18  19  8
20  22  8
21  23  8
22  24  8
23  24  8
8  10  8
8  14  8

$$$$